3-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 590901
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Nc1c(c(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)N1CCCC1)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C20H27N5O3/c1-13-15(6-5-7-16(13)24-8-3-4-9-24)22-20(28)21-14-10-17-19(27)23(2)12-18(26)25(17)11-14/h5-7,14,17H,3-4,8-12H2,1-2H3,(H2,21,22,28)/t14-,17+/m1/s1
• InChIKey: OXPLPGLQCLBGSF-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.63205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.29881784
• LogD (pH = 7.4): 0.35303113
• Log P: 0.3537683
• 摩尔折射率: 107.2485 cm^3
• 极化性: 39.782032 Å^3
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.46
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3