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

• ChemBase编号: 463007
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1n(cc(n1)c1ccc(CN2CCN(CCC2)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)CN1CCCN(CC1)C
• InChI: InChI=1S/C21H31N7O/c1-22-21(29)19-12-18(13-23-19)28-15-20(24-25-28)17-6-4-16(5-7-17)14-27-9-3-8-26(2)10-11-27/h4-7,15,18-19,23H,3,8-14H2,1-2H3,(H,22,29)/t18-,19+/m1/s1
• InChIKey: KIGWFTLAPHFGTI-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400331
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.0857997
• LogD (pH = 7.4): -3.1865442
• Log P: 0.5922533
• 摩尔折射率: 125.3806 cm^3
• 极化性: 45.486763 Å^3
• 极化表面积: 78.32 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: 6
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.76
• 极化表面积: 78.32 Å^2
• 可自由旋转的化学键: 5