[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 828436
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C22H32N2O3/c1-15-8-23(9-16(2)26-15)10-18-11-24(12-19(18)14-25)13-22-17(3)20-6-4-5-7-21(20)27-22/h4-7,15-16,18-19,25H,8-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: ROEUULZRHHSFIZ-UKBAYJJMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3587174
• LogD (pH = 7.4): -0.15860075
• Log P: 2.176084
• 摩尔折射率: 108.1434 cm^3
• 极化性: 43.32587 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: 2.21
• LOG S: -2.8
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5