[(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 718862
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H29N3O4/c1-21-5-2-6-22(8-7-21)10-16-11-23(12-17(16)13-24)20(25)15-3-4-18-19(9-15)27-14-26-18/h3-4,9,16-17,24H,2,5-8,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: XPTJCNRPMAMCAW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2H-1,3-benzodioxole-5-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(1,3-benzodioxol-5-ylcarbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.777505
• LogD (pH = 7.4): -2.2311788
• Log P: -0.1442031
• 摩尔折射率: 103.483 cm^3
• 极化性: 39.955482 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.33
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 4