8-[(2S)-2-aminobutanoyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 746695
• 分子式: C19H35N5O3
• 平均质量: 381.5129
• 单一同位素质量: 381.27399001
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@@H](N)CC)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@H](CC)N
• InChI: InChI=1S/C19H35N5O3/c1-3-16(20)17(25)23-7-5-19(6-8-23)15-24(18(26)27-19)14-13-22-11-9-21(4-2)10-12-22/h16H,3-15,20H2,1-2H3/t16-/m0/s1
• InChIKey: WVZIYGNDYAXLMK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-aminobutanoyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S)-2-aminobutanoyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2S)-2-aminobutanoyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.1209316
• LogD (pH = 7.4): -2.758382
• Log P: -0.567972
• 摩尔折射率: 104.7212 cm^3
• 极化性: 41.2444 Å^3
• 极化表面积: 82.35 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.39
• 极化表面积: 82.35 Å^2
• 可自由旋转的化学键: 6