3-[3-(dimethylamino)propyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 597943
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1cn(nc1)CC)CC2)CCCN(C)C
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)OC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C18H31N5O2/c1-4-23-14-16(12-19-23)13-21-10-6-18(7-11-21)15-22(17(24)25-18)9-5-8-20(2)3/h12,14H,4-11,13,15H2,1-3H3
• InChIKey: LFISBSLRJMITLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethylamino)propyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(dimethylamino)propyl]-8-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(dimethylamino)propyl]-8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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: 0
• LogD (pH = 5.5): -5.194649
• LogD (pH = 7.4): -2.0330515
• Log P: 0.40315023
• 摩尔折射率: 110.4037 cm^3
• 极化性: 38.178898 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -1.46
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7