(3R,4R)-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

• ChemBase编号: 507899
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1([C@@H]2[C@@H](C(=O)NCc3cc4c(OCCC4)cc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCc1ccc2c(c1)CCCO2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-20-24-14(2)21(25-20)17-12-26(3)13-18(17)22(27)23-11-15-7-8-19-16(10-15)6-5-9-28-19/h7-8,10,17-18H,4-6,9,11-13H2,1-3H3,(H,23,27)(H,24,25)/t17-,18-/m0/s1
• InChIKey: QMGZIVPZJIFOIW-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methylpyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.610609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4298437
• LogD (pH = 7.4): -0.058052983
• Log P: 1.5835392
• 摩尔折射率: 110.4335 cm^3
• 极化性: 42.39378 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.25
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5