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

• ChemBase编号: 840475
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1sc2c(c1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H31N3OS/c1-22-7-4-8-23(10-9-22)12-18-13-24(14-19(18)16-25)15-20-11-17-5-2-3-6-21(17)26-20/h2-3,5-6,11,18-19,25H,4,7-10,12-16H2,1H3/t18-,19-/m1/s1
• InChIKey: OQZFNAUAQPMXOQ-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.723933
• LogD (pH = 7.4): -2.116506
• Log P: 1.884432
• 摩尔折射率: 110.5112 cm^3
• 极化性: 44.20612 Å^3
• 极化表面积: 29.95 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: 3.0
• LOG S: -3.48
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5