9-[(2S)-2,4-diaminobutanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 374435
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CCN)CC2)CCc1ccncc1
• Canonical SMILES: NCC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)N
• InChI: InChI=1S/C20H31N5O2/c21-9-2-17(22)19(27)24-13-7-20(8-14-24)6-1-18(26)25(15-20)12-5-16-3-10-23-11-4-16/h3-4,10-11,17H,1-2,5-9,12-15,21-22H2/t17-/m0/s1
• InChIKey: TXBJWYJUKYBSFU-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2,4-diaminobutanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2,4-diaminobutanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2S)-2,4-diaminobutanoyl]-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.2013016
• LogD (pH = 7.4): -4.0096164
• Log P: -1.3521286
• 摩尔折射率: 104.5523 cm^3
• 极化性: 41.066402 Å^3
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -1.49
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 6