[(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methyl-1H-indol-4-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 374070
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(C)C)Cc1c2ccn(c2ccc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)Cc1cccc2c1ccn2C
• InChI: InChI=1S/C18H27N3O/c1-19(2)9-15-11-21(12-16(15)13-22)10-14-5-4-6-18-17(14)7-8-20(18)3/h4-8,15-16,22H,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: YHSDIVMOKLQKSI-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methyl-1H-indol-4-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[(1-methylindol-4-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1-methyl-1H-indol-4-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.321357
• LogD (pH = 7.4): -1.8681058
• Log P: 1.2913265
• 摩尔折射率: 92.4547 cm^3
• 极化性: 36.8645 Å^3
• 极化表面积: 31.64 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: 3
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.42
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5