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

• ChemBase编号: 732781
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-14(2)17-12-24(13-18(17)22-20(26)23(3)4)19(25)21(10-11-21)15-6-8-16(27-5)9-7-15/h6-9,14,17-18H,10-13H2,1-5H3,(H,22,26)/t17-,18+/m0/s1
• InChIKey: PJJAFZKFIACIFH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-4-isopropyl-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-4-isopropyl-1-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-3-pyrrolidinyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.094382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0237894
• LogD (pH = 7.4): 2.0237896
• Log P: 2.0237896
• 摩尔折射率: 104.714 cm^3
• 极化性: 40.725 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.21
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5