(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 374012
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3c4c(cnc3C)CNCC4)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1c(C)ncc2c1CCNC2)C)C
• InChI: InChI=1S/C22H32N6O/c1-5-20-26-14(3)21(27-20)18-11-28(4)12-19(18)22(29)25-10-17-13(2)24-9-15-8-23-7-6-16(15)17/h9,18-19,23H,5-8,10-12H2,1-4H3,(H,25,29)(H,26,27)/t18-,19-/m0/s1
• InChIKey: XLMVYGZBKFZFRT-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6037245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.2513275
• LogD (pH = 7.4): -3.3361523
• Log P: -0.23131153
• 摩尔折射率: 115.0519 cm^3
• 极化性: 44.104794 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.0
• LOG S: -1.25
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 5