(2S,4S)-N-methyl-4-(4-{4-[(4-methylpiperidin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 662785
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1n(cc(n1)c1ccc(CN2CCC(CC2)C)cc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)c1ccc(cc1)CN1CCC(CC1)C
• InChI: InChI=1S/C21H30N6O/c1-15-7-9-26(10-8-15)13-16-3-5-17(6-4-16)20-14-27(25-24-20)18-11-19(23-12-18)21(28)22-2/h3-6,14-15,18-19,23H,7-13H2,1-2H3,(H,22,28)/t18-,19-/m0/s1
• InChIKey: NDDBCGJJQAFMIK-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-methyl-4-(4-{4-[(4-methylpiperidin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-methyl-4-(4-{4-[(4-methylpiperidin-1-yl)methyl]phenyl}-1,2,3-triazol-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-methyl-4-(4-{4-[(4-methylpiperidin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.4003315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.636385
• LogD (pH = 7.4): -1.9296337
• Log P: 1.8225592
• 摩尔折射率: 121.1557 cm^3
• 极化性: 43.961964 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 0.81
• LOG S: -2.68
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5