[(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 769148
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C21H31N3O2/c1-15-16(2)22-21-17(4-3-5-20(15)21)10-24-12-18(19(13-24)14-25)11-23-6-8-26-9-7-23/h3-5,18-19,22,25H,6-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: TVUYNWFTCKELDV-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.412108
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5885892
• LogD (pH = 7.4): -0.8882876
• Log P: 1.5621327
• 摩尔折射率: 106.8234 cm^3
• 极化性: 42.242764 Å^3
• 极化表面积: 51.73 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.79
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 5