6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 693689
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)c1ncc(C(=O)NCCCc2ncccc2)cc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-24(2)17-13-25(14-18(17)26)19-9-8-15(12-23-19)20(27)22-11-5-7-16-6-3-4-10-21-16/h3-4,6,8-10,12,17-18,26H,5,7,11,13-14H2,1-2H3,(H,22,27)/t17-,18-/m0/s1
• InChIKey: PVLFZMALBFEEPO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(3S*,4S*)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.034313
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.046375
• LogD (pH = 7.4): -0.24947771
• Log P: 0.92288935
• 摩尔折射率: 105.689 cm^3
• 极化性: 40.091278 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.02
• LOG S: -1.89
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7