N-[(2R,3R)-2-ethoxy-1'-[3-(1,2-oxazinan-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 331609
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(C(=O)CCN1OCCCC1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)CCN1CCCCO1)cccc2
• InChI: InChI=1S/C25H37N3O4/c1-3-21(29)26-23-19-9-5-6-10-20(19)25(24(23)31-4-2)12-16-27(17-13-25)22(30)11-15-28-14-7-8-18-32-28/h5-6,9-10,23-24H,3-4,7-8,11-18H2,1-2H3,(H,26,29)/t23-,24+/m1/s1
• InChIKey: NGKHNQCFZZLCQA-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-1'-[3-(1,2-oxazinan-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-1'-[3-(1,2-oxazinan-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-2-ethoxy-1'-[3-(1,2-oxazinan-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.446484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4473742
• LogD (pH = 7.4): 1.447989
• Log P: 1.4479972
• 摩尔折射率: 123.3316 cm^3
• 极化性: 48.458897 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.35
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4