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

• ChemBase编号: 456987
• 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](NC)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)CC)C
• InChI: InChI=1S/C19H35N5O3/c1-4-21-9-11-22(12-10-21)13-14-24-15-19(27-18(24)26)5-7-23(8-6-19)17(25)16(2)20-3/h16,20H,4-15H2,1-3H3/t16-/m0/s1
• InChIKey: QPNKDNQPBVMPDW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2S)-2-(methylamino)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(N-methyl-L-alanyl)-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): -6.5452743
• LogD (pH = 7.4): -3.2924433
• Log P: -0.657914
• 摩尔折射率: 104.9718 cm^3
• 极化性: 41.2444 Å^3
• 极化表面积: 68.36 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: -0.18
• LOG S: -3.14
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6