(3S,4S)-4-(dimethylamino)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 528171
• 分子式: C26H31N3O
• 平均质量: 401.54384
• 单一同位素质量: 401.24671263
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1C[C@@H]([C@H](C1)O)N(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc3CCCc3cc2cc1CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C26H31N3O/c1-17-6-4-9-20(10-17)26-22(14-29-15-24(28(2)3)25(30)16-29)12-21-11-18-7-5-8-19(18)13-23(21)27-26/h4,6,9-13,24-25,30H,5,7-8,14-16H2,1-3H3/t24-,25-/m0/s1
• InChIKey: KUHUXJJIBUIDIG-DQEYMECFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.186128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4156268
• LogD (pH = 7.4): 2.9511232
• Log P: 4.9030313
• 摩尔折射率: 122.8914 cm^3
• 极化性: 50.284565 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.36
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4