1-[(3S,4R)-1-[3-(benzylsulfanyl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 724287
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: N1(C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C)C(=O)CCSCc1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)CCSCc1ccccc1)C
• InChI: InChI=1S/C20H31N3O2S/c1-15(2)17-12-23(13-18(17)21-20(25)22(3)4)19(24)10-11-26-14-16-8-6-5-7-9-16/h5-9,15,17-18H,10-14H2,1-4H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: IWDYYLDICYQPKD-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[3-(benzylsulfanyl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[3-(benzylsulfanyl)propanoyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[3-(benzylthio)propanoyl]-4-isopropylpyrrolidin-3-yl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.255083
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3906846
• LogD (pH = 7.4): 2.3906848
• Log P: 2.3906848
• 摩尔折射率: 107.9986 cm^3
• 极化性: 41.994446 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7