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

• ChemBase编号: 726824
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1sc2c(c1)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C19H26N2OS/c22-14-17-12-21(11-16(17)10-20-7-3-4-8-20)13-18-9-15-5-1-2-6-19(15)23-18/h1-2,5-6,9,16-17,22H,3-4,7-8,10-14H2/t16-,17-/m1/s1
• InChIKey: QJQFWWAJCUDJFH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4075656
• LogD (pH = 7.4): -0.9103774
• Log P: 2.38315
• 摩尔折射率: 97.1367 cm^3
• 极化性: 38.99259 Å^3
• 极化表面积: 26.71 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: 3.57
• LOG S: -3.65
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5