[(3R,4S)-1-[(2-methyl-1-benzothiophen-3-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 665108
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: c1(c(sc2c1cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1c(C)sc2c1cccc2
• InChI: InChI=1S/C20H28N2O2S/c1-15-19(18-4-2-3-5-20(18)25-15)13-22-11-16(17(12-22)14-23)10-21-6-8-24-9-7-21/h2-5,16-17,23H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: BZQWLHNRFVZPRG-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8917423
• LogD (pH = 7.4): -0.4236958
• Log P: 2.2722735
• 摩尔折射率: 103.9424 cm^3
• 极化性: 41.421036 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.94
• LOG S: -3.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5