[(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 792498
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc2c(occ2)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C19H26N2O3/c22-14-18-13-21(12-17(18)11-20-4-7-23-8-5-20)10-15-1-2-19-16(9-15)3-6-24-19/h1-3,6,9,17-18,22H,4-5,7-8,10-14H2/t17-,18-/m1/s1
• InChIKey: IBTJHMCPDXZTGL-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-(1-benzofuran-5-ylmethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0938392
• LogD (pH = 7.4): -0.9367006
• Log P: 0.9095114
• 摩尔折射率: 94.3871 cm^3
• 极化性: 37.870525 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.26
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5