8-[(2S)-2-amino-2-cyclopropylacetyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 514196
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)[C@H](C1CC1)N)CC2)CCCN(CC(C)C)C
• Canonical SMILES: N[C@H](C(=O)N1CCC2(CC1)CN(C(=O)O2)CCCN(CC(C)C)C)C1CC1
• InChI: InChI=1S/C20H36N4O3/c1-15(2)13-22(3)9-4-10-24-14-20(27-19(24)26)7-11-23(12-8-20)18(25)17(21)16-5-6-16/h15-17H,4-14,21H2,1-3H3/t17-/m0/s1
• InChIKey: LPQPWQYKBNMDQD-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2S)-2-amino-2-cyclopropylacetyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2S)-2-amino-2-cyclopropylacetyl]-3-{3-[methyl(2-methylpropyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(2S)-2-amino-2-cyclopropylacetyl]-3-{3-[isobutyl(methyl)amino]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.741207
• LogD (pH = 7.4): -3.2771382
• Log P: 0.43361032
• 摩尔折射率: 105.2015 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 8