8-(2-methylpyridin-4-yl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 859067
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: C1(=O)N(CC2(O1)CCN(c1cc(ncc1)C)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCCN1CCN(CC1)C(C)C)CCN(CC2)c1ccnc(c1)C
• InChI: InChI=1S/C23H37N5O2/c1-19(2)26-15-13-25(14-16-26)9-4-10-28-18-23(30-22(28)29)6-11-27(12-7-23)21-5-8-24-20(3)17-21/h5,8,17,19H,4,6-7,9-16,18H2,1-3H3
• InChIKey: LBRRPRJKTKJSQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methylpyridin-4-yl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-(2-methylpyridin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-(2-methylpyridin-4-yl)-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: 0
• LogD (pH = 5.5): -3.251925
• LogD (pH = 7.4): -1.4032753
• Log P: 1.3193296
• 摩尔折射率: 120.2897 cm^3
• 极化性: 46.404972 Å^3
• 极化表面积: 52.15 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: 0
• Log P: 1.93
• LOG S: -2.87
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6