3,3-dimethyl-1-{2-oxo-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea

• ChemBase编号: 651437
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CNC(=O)N(C)C)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H29N5O3/c1-23(2)19(28)22-12-18(27)24-11-3-7-20(14-24)8-4-17(26)25(15-20)13-16-5-9-21-10-6-16/h5-6,9-10H,3-4,7-8,11-15H2,1-2H3,(H,22,28)
• InChIKey: DSTOPDIDNKDSNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{2-oxo-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{2-oxo-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]ethyl}urea
• 别名: N,N-dimethyl-N'-{2-oxo-2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.823037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1367652
• LogD (pH = 7.4): -1.0287809
• Log P: -1.0271614
• 摩尔折射率: 104.9967 cm^3
• 极化性: 40.392914 Å^3
• 极化表面积: 85.85 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.98
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4