1-[(3S,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 507859
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@H]([C@H](NC(=O)N(C)C)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NC(=O)N(C)C)C(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C21H34N4O3/c1-15(2)18-13-25(14-19(18)22-21(27)23(3)4)20(26)16-7-9-24(10-8-16)12-17-6-5-11-28-17/h5-6,11,15-16,18-19H,7-10,12-14H2,1-4H3,(H,22,27)/t18-,19+/m0/s1
• InChIKey: FCEQEVRKASEXRD-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-((3S*,4R*)-1-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}-4-isopropylpyrrolidin-3-yl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.30125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6859982
• LogD (pH = 7.4): 0.087777875
• Log P: 0.98319197
• 摩尔折射率: 108.9854 cm^3
• 极化性: 42.133823 Å^3
• 极化表面积: 69.03 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: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.73
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 5