(3S,4S)-1-(1H-indol-7-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 568715
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCCC1)Cc1c2[nH]ccc2ccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C18H25N3O/c22-17-13-20(12-16(17)21-9-2-1-3-10-21)11-15-6-4-5-14-7-8-19-18(14)15/h4-8,16-17,19,22H,1-3,9-13H2/t16-,17-/m0/s1
• InChIKey: KNMPWPWQMVGPNZ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1H-indol-7-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(1H-indol-7-ylmethyl)-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(1H-indol-7-ylmethyl)-4-piperidin-1-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.180239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4904791
• LogD (pH = 7.4): 0.0107130455
• Log P: 2.1403224
• 摩尔折射率: 89.512 cm^3
• 极化性: 36.208004 Å^3
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -1.6
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 3