[(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 461949
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1cc2c(cc1C)OCCO2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C20H30N2O4/c1-15-8-19-20(26-7-6-25-19)9-16(15)10-22-12-17(18(13-22)14-23)11-21-2-4-24-5-3-21/h8-9,17-18,23H,2-7,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: MFIQTRZWMUOBLT-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2026594
• LogD (pH = 7.4): -0.9617336
• Log P: 0.7769419
• 摩尔折射率: 101.5446 cm^3
• 极化性: 39.56551 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.21
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5