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

• ChemBase编号: 417407
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CNC(=O)N)CC2)CCc1ccncc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C19H27N5O3/c20-18(27)22-13-17(26)23-11-6-19(7-12-23)5-1-16(25)24(14-19)10-4-15-2-8-21-9-3-15/h2-3,8-9H,1,4-7,10-14H2,(H3,20,22,27)
• InChIKey: WPWLZCMQIJGIJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4580524
• LogD (pH = 7.4): -1.3434958
• Log P: -1.3417597
• 摩尔折射率: 100.1123 cm^3
• 极化性: 38.561024 Å^3
• 极化表面积: 108.63 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: 2
• Log P: -0.68
• LOG S: -1.35
• 极化表面积: 108.63 Å^2
• 可自由旋转的化学键: 5