3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea

• ChemBase编号: 587685
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C[C@H](NC(=O)Nc2cc3c(cc2C)OCO3)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc2OCOc2cc1C)C(C)C
• InChI: InChI=1S/C17H25N3O4/c1-10(2)20-7-13(16(8-20)22-4)19-17(21)18-12-6-15-14(5-11(12)3)23-9-24-15/h5-6,10,13,16H,7-9H2,1-4H3,(H2,18,19,21)/t13-,16-/m0/s1
• InChIKey: JKCYVCOKAFVYDR-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• IUPAC传统名: 3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-N'-(6-methyl-1,3-benzodioxol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.752039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.73596454
• LogD (pH = 7.4): 1.0378642
• Log P: 1.9308027
• 摩尔折射率: 90.9039 cm^3
• 极化性: 34.98414 Å^3
• 极化表面积: 72.06 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: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.69
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 4