N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 582457
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCC)NC(=O)CN1C(=O)CCC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CN2CCCC2=O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H29N3O3/c1-2-27-20-19(23-17(25)14-24-13-5-8-18(24)26)15-6-3-4-7-16(15)21(20)9-11-22-12-10-21/h3-4,6-7,19-20,22H,2,5,8-14H2,1H3,(H,23,25)/t19-,20+/m1/s1
• InChIKey: LBYNWYPYXKTORK-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.092625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8836148
• LogD (pH = 7.4): -2.1835356
• Log P: 0.3355412
• 摩尔折射率: 103.1127 cm^3
• 极化性: 40.398457 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5